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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-454.505493
Energy at 298.15K-454.509466
HF Energy-454.402013
Nuclear repulsion energy54.102670
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3439 3297 6.40      
2 A1 1308 1254 21.83      
3 A1 590 566 4.96      
4 E 3548 3401 66.94      
4 E 3548 3401 66.95      
5 E 1646 1577 28.49      
5 E 1646 1577 28.49      
6 E 817 783 31.20      
6 E 817 783 31.20      

Unscaled Zero Point Vibrational Energy (zpe) 8679.9 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8319.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
ABC
6.12786 0.39180 0.39180

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.103
S2 0.000 0.000 0.759
H3 0.000 0.954 -1.474
H4 0.826 -0.477 -1.474
H5 -0.826 -0.477 -1.474

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86241.02341.02341.0234
S21.86242.42842.42842.4284
H31.02342.42841.65221.6522
H41.02342.42841.65221.6522
H51.02342.42841.65221.6522

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.240 S2 N1 H4 111.240
S2 N1 H5 111.240 H3 N1 H4 107.646
H3 N1 H5 107.646 H4 N1 H5 107.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability